6-[methyl(pyrazin-2-ylmethyl)amino]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 651969
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(onc1CNC(=O)c1cnc(N(Cc2nccnc2)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1cnccn1)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H21N7O2/c1-12(2)18-23-15(24-27-18)10-22-17(26)13-4-5-16(21-8-13)25(3)11-14-9-19-6-7-20-14/h4-9,12H,10-11H2,1-3H3,(H,22,26)
• InChIKey: QWWQQWKYPBHZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(pyrazin-2-ylmethyl)amino]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[methyl(pyrazin-2-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[methyl(pyrazin-2-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.188005
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3242944
• LogD (pH = 7.4): 1.4079992
• Log P: 1.4091835
• 摩尔折射率: 100.7764 cm^3
• 极化性: 36.93455 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.7
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 7